pent-4-ynyl (1R,2R,4R)-1-acetyl-2-methyl-4-pent-4-ynylsulfanylpyrrolidin-1-ium-1-carboxylate

C18H26NO3S+ — CID 57033914

IUPACpent-4-ynyl (1R,2R,4R)-1-acetyl-2-methyl-4-pent-4-ynylsulfanylpyrrolidin-1-ium-1-carboxylate
SMILESC#CCCCOC(=O)[N@+]1(C(C)=O)C[C@H](SCCCC#C)C[C@H]1C
InChIInChI=1S/C18H26NO3S/c1-5-7-9-11-22-18(21)19(16(4)20)14-17(13-15(19)3)23-12-10-8-6-2/h1-2,15,17H,7-14H2,3-4H3/q+1/t15-,17-,19-/m1/s1
InChIKeyBINLMEVOOVHSOJ-SZVBFZGTSA-N
MW336.48 g/mol
LogP3.21
Rot. Bonds7

About pent-4-ynyl (1R,2R,4R)-1-acetyl-2-methyl-4-pent-4-ynylsulfanylpyrrolidin-1-ium-1-carboxylate

pent-4-ynyl (1R,2R,4R)-1-acetyl-2-methyl-4-pent-4-ynylsulfanylpyrrolidin-1-ium-1-carboxylate (PubChem CID 57033914) has the molecular formula C18H26NO3S+ and a molecular weight of 336.48 g/mol. Its IUPAC name is pent-4-ynyl (1R,2R,4R)-1-acetyl-2-methyl-4-pent-4-ynylsulfanylpyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Namepent-4-ynyl (1R,2R,4R)-1-acetyl-2-methyl-4-pent-4-ynylsulfanylpyrrolidin-1-ium-1-carboxylate
PubChem CID57033914
Molecular FormulaC18H26NO3S+
Molecular Weight336.48 g/mol
Exact Mass336.16
IUPAC Namepent-4-ynyl (1R,2R,4R)-1-acetyl-2-methyl-4-pent-4-ynylsulfanylpyrrolidin-1-ium-1-carboxylate
SMILESC#CCCCOC(=O)[N@+]1(C(C)=O)C[C@H](SCCCC#C)C[C@H]1C
InChIInChI=1S/C18H26NO3S/c1-5-7-9-11-22-18(21)19(16(4)20)14-17(13-15(19)3)23-12-10-8-6-2/h1-2,15,17H,7-14H2,3-4H3/q+1/t15-,17-,19-/m1/s1
InChIKeyBINLMEVOOVHSOJ-SZVBFZGTSA-N
XLogP3.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,4R)-1-acetyl-2-methyl-4-pent-4-ynylsulfanylpyrrolidin-1-ium-1-carboxylic acid
CID 57214797
2-(Trimethyl-lambda4-sulfanyl)ethyl 2-ethynylpyrrolidine-1-carboxylate
CID 169834315
2-(trimethyl-lambda4-sulfanyl)ethyl (5R)-2-ethynyl-5-methylpyrrolidine-1-carboxylate
CID 169835565

Frequently Asked Questions

What is the IUPAC name of pent-4-ynyl (1R,2R,4R)-1-acetyl-2-methyl-4-pent-4-ynylsulfanylpyrrolidin-1-ium-1-carboxylate?
The IUPAC name of pent-4-ynyl (1R,2R,4R)-1-acetyl-2-methyl-4-pent-4-ynylsulfanylpyrrolidin-1-ium-1-carboxylate (CID 57033914) is pent-4-ynyl (1R,2R,4R)-1-acetyl-2-methyl-4-pent-4-ynylsulfanylpyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for pent-4-ynyl (1R,2R,4R)-1-acetyl-2-methyl-4-pent-4-ynylsulfanylpyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for pent-4-ynyl (1R,2R,4R)-1-acetyl-2-methyl-4-pent-4-ynylsulfanylpyrrolidin-1-ium-1-carboxylate is C#CCCCOC(=O)[N@+]1(C(C)=O)C[C@H](SCCCC#C)C[C@H]1C.
What is the InChIKey of pent-4-ynyl (1R,2R,4R)-1-acetyl-2-methyl-4-pent-4-ynylsulfanylpyrrolidin-1-ium-1-carboxylate?
The InChIKey is BINLMEVOOVHSOJ-SZVBFZGTSA-N. The full InChI is InChI=1S/C18H26NO3S/c1-5-7-9-11-22-18(21)19(16(4)20)14-17(13-15(19)3)23-12-10-8-6-2/h1-2,15,17H,7-14H2,3-4H3/q+1/t15-,17-,19-/m1/s1.
What are the key properties of pent-4-ynyl (1R,2R,4R)-1-acetyl-2-methyl-4-pent-4-ynylsulfanylpyrrolidin-1-ium-1-carboxylate?
pent-4-ynyl (1R,2R,4R)-1-acetyl-2-methyl-4-pent-4-ynylsulfanylpyrrolidin-1-ium-1-carboxylate has a molecular weight of 336.48 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-ynyl (1R,2R,4R)-1-acetyl-2-methyl-4-pent-4-ynylsulfanylpyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 57033914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).